4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid

C23H25ClN6O3 — CID 118417746

IUPAC4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1
InChIInChI=1S/C23H25ClN6O3/c24-18-12-26-22(28-20(18)17-11-25-19-4-2-1-3-16(17)19)27-15-7-10-30(13-15)21(31)14-5-8-29(9-6-14)23(32)33/h1-4,11-12,14-15,25H,5-10,13H2,(H,32,33)(H,26,27,28)
InChIKeyNFBWCYGNHYFZRD-UHFFFAOYSA-N
MW468.95 g/mol
LogP3.68
Rot. Bonds4

About 4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid

4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid (PubChem CID 118417746) has the molecular formula C23H25ClN6O3 and a molecular weight of 468.95 g/mol. Its IUPAC name is 4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
PubChem CID118417746
Molecular FormulaC23H25ClN6O3
Molecular Weight468.95 g/mol
Exact Mass468.17
IUPAC Name4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1
InChIInChI=1S/C23H25ClN6O3/c24-18-12-26-22(28-20(18)17-11-25-19-4-2-1-3-16(17)19)27-15-7-10-30(13-15)21(31)14-5-8-29(9-6-14)23(32)33/h1-4,11-12,14-15,25H,5-10,13H2,(H,32,33)(H,26,27,28)
InChIKeyNFBWCYGNHYFZRD-UHFFFAOYSA-N
XLogP3.68
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.95
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

(E)-1-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 118417946
N-[(3R)-1-(5-amino-3-methylpent-1-en-2-yl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
CID 118425456
(5-amino-2-pyridinyl)-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 134543406
1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone;formic acid
CID 161183522
[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 118417945
[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone
CID 139379861
N-[(3R)-1-(3-bromopropyl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
CID 169103488
(E)-N-[5-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]hex-5-enyl]-4-(dimethylamino)but-2-enamide
CID 138658285
1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 129306581
N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)butanamide
CID 121486733
1-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]piperidin-1-yl]prop-2-en-1-one
CID 129279037
2-[(3S)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidin-3-yl]prop-2-enamide
CID 140794504

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid (CID 118417746) is 4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(C(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1.
What is the InChIKey of 4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid?
The InChIKey is NFBWCYGNHYFZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O3/c24-18-12-26-22(28-20(18)17-11-25-19-4-2-1-3-16(17)19)27-15-7-10-30(13-15)21(31)14-5-8-29(9-6-14)23(32)33/h1-4,11-12,14-15,25H,5-10,13H2,(H,32,33)(H,26,27,28).
What are the key properties of 4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid?
4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid has a molecular weight of 468.95 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118417746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).